2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate

C17H18N2O3Se — CID 46854847

IUPAC2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate
SMILESCOc1ccc2c(c1)CCCC21CC(=O)N(CC[Se]C#N)C1=O
InChIInChI=1S/C17H18N2O3Se/c1-22-13-4-5-14-12(9-13)3-2-6-17(14)10-15(20)19(16(17)21)7-8-23-11-18/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyKYSVJYQKVVLQDM-UHFFFAOYSA-N
MW377.30 g/mol
LogP1.63
Rot. Bonds4

About 2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate

2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate (PubChem CID 46854847) has the molecular formula C17H18N2O3Se and a molecular weight of 377.30 g/mol. Its IUPAC name is 2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate.

Molecular Properties

Compound Name2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate
PubChem CID46854847
Molecular FormulaC17H18N2O3Se
Molecular Weight377.30 g/mol
Exact Mass378.05
IUPAC Name2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate
SMILESCOc1ccc2c(c1)CCCC21CC(=O)N(CC[Se]C#N)C1=O
InChIInChI=1S/C17H18N2O3Se/c1-22-13-4-5-14-12(9-13)3-2-6-17(14)10-15(20)19(16(17)21)7-8-23-11-18/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyKYSVJYQKVVLQDM-UHFFFAOYSA-N
XLogP1.63
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate?
The IUPAC name of 2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate (CID 46854847) is 2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate.
What is the SMILES notation for 2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate?
The canonical SMILES for 2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate is COc1ccc2c(c1)CCCC21CC(=O)N(CC[Se]C#N)C1=O.
What is the InChIKey of 2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate?
The InChIKey is KYSVJYQKVVLQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3Se/c1-22-13-4-5-14-12(9-13)3-2-6-17(14)10-15(20)19(16(17)21)7-8-23-11-18/h4-5,9H,2-3,6-8,10H2,1H3.
What are the key properties of 2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate?
2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate has a molecular weight of 377.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)ethyl selenocyanate is sourced from PubChem (CID 46854847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).